MMsINC Database Search


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MMsINC code: MMs02874033

Type: Neutral
Formula: C₁₈H₁₆BrNO₅

SMILES:

Brc1oc(cc1)C(=O)N\C(=C\c1ccc(OC)cc1)\C(OCC=C)=O

InChI:

InChI=1/C18H16BrNO5/c1-3-10-24-18(22)14(11-12-4-6-13(23-2)7-5-12)20-17(21)15-8-9-16(19)25-15/h3-9,11H,1,10H2,2H3,(H,20,21)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3244 kcal/mol

Physical Properties
Molecular Weight: 406.232 g/mol	logS: -5.97828	SlogP: 3.5508	Reactive groups: 0

Topological Properties
Globularity: 0.0544373	Sterimol/B1: 3.3952	Sterimol/B2: 3.69408	Sterimol/B3: 3.86467
Sterimol/B4: 7.6191	Sterimol/L: 18.6892

Surface and Volume Properties
Accessible surface: 638.965	Positive charged surface: 338.876	Negative charged surface: 300.089	Volume: 335.5
Hydrophobic surface: 506.685	Hydrophilic surface: 132.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.